1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane

• ChemBase ID: 644203
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)N1CCCNCC1
• Canonical SMILES: N1CCCN(CC1)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H25N5/c1-2-5-15(6-3-1)18-22-17-8-11-21-10-7-16(17)19(23-18)24-13-4-9-20-12-14-24/h1-3,5-6,20-21H,4,7-14H2
• InChIKey: URQZKJMSNZJUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• IUPAC Traditional name: 1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• Synonyms: 4-(1,4-diazepan-1-yl)-2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9581485
• LogD (pH = 7.4): -1.632598
• Log P: 2.6250863
• Molar Refractivity: 109.2311 cm^3
• Polarizability: 37.98606 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -1.63
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 2